Theoretical and Computational Advances of Molecular Reaction Dynamics provides a strong foundation and comprehensive review of the principles, formulations, and methodology of MRD, with detailed tutorial guides and case studies for practical application, whilst demonstrating recent developments. It is designed to help improve understanding of the full-dimension accurate potential of the energy surface, chemical kinetics, reaction dynamics, collision energy transfer, and molecular spectra using MRD techniques. Details are given for calculating various molecular dynamic properties for various prototypical reactions/chemical species efficiently and accurately.
Useful and timely tutorials for the practical implementations with tips and usable codes are included for research in this multidisciplinary field. The book also familiarizes readers with state-of-the-art research frontiers on theoretical and computational MRD, showing the new methods, theories, applications, and advances that have developed for the investigation of chemical kinetics, reaction dynamics, and molecular spectra—at the microscopic atomic or molecular level—in the era of machine learning and big data.
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1. Introduction
Section 1: Methodology
2. Potential energy surface
3. Quasi-Classical Trajectory
4. Quantum Dynamics
5. Ring Polymer Molecular Dynamics
6. Machine learning in molecular reaction dynamics
Section 2: Case studies for bimolecular nonreactive dynamics
7. Bimolecular nonreactive dynamics
Section 3: Case studies for prototypical reactions
8. Featured Bimolecular reactive dynamics
9. Photodetachment dynamics
Section 4: Case studies for Kinetics (RPMD, QCT, wave package, and others)
10. RPMD kinetics
Section 5: Conclusion, summary, and perspectives
11. Conclusion, summary, and perspectives
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Provides a comprehensive and practical overview of recent advances in computational molecular reaction dynamics
Summarizes recent advances in computational molecular reaction dynamics, offering learning about the connection between molecular reaction dynamics and novel data-driven modeling
Applies recent advances in classical and quantum dynamics methodologies to deal with polyatomic molecular reactions
Offers practical sample programs to help readers understand and use molecular reaction dynamic modelling effectively and efficiently
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Produktdetaljer
ISBN
9780443137990
Publisert
2025-08-01
Utgiver
Elsevier - Health Sciences Division; Elsevier - Health Sciences Division
Høyde
229 mm
Bredde
152 mm
Aldersnivå
P, 06
Språk
Product language
Engelsk
Format
Product format
Heftet
Antall sider
352